N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine

C25H26Cl3N5O — CID 25149918

IUPACN-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl3N5O/c1-14(2)29-13-18-21(23-30-31-24(34-23)25(3,4)5)32-33(20-11-10-17(27)12-19(20)28)22(18)15-6-8-16(26)9-7-15/h6-12,14,29H,13H2,1-5H3
InChIKeyJCETUFGKYCXUMO-UHFFFAOYSA-N
MW518.88 g/mol
LogP7.34
Rot. Bonds6

About N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine

N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 25149918) has the molecular formula C25H26Cl3N5O and a molecular weight of 518.88 g/mol. Its IUPAC name is N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID25149918
Molecular FormulaC25H26Cl3N5O
Molecular Weight518.88 g/mol
Exact Mass517.12
IUPAC NameN-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl3N5O/c1-14(2)29-13-18-21(23-30-31-24(34-23)25(3,4)5)32-33(20-11-10-17(27)12-19(20)28)22(18)15-6-8-16(26)9-7-15/h6-12,14,29H,13H2,1-5H3
InChIKeyJCETUFGKYCXUMO-UHFFFAOYSA-N
XLogP7.34
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine (CID 25149918) is N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is JCETUFGKYCXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N5O/c1-14(2)29-13-18-21(23-30-31-24(34-23)25(3,4)5)32-33(20-11-10-17(27)12-19(20)28)22(18)15-6-8-16(26)9-7-15/h6-12,14,29H,13H2,1-5H3.
What are the key properties of N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 518.88 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 25149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).